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General Questions and Answers / ATK vs VASP benchmarks
« on: June 3, 2020, 09:55 »
I wonder is someone performed benchmark test between VASP and ATK?
my quick try on 24 core machine for bulk SrTiO3 10 10 8 kpoints, scf-only and similar settings gives 54 sec ATK-LCAO, 336 sec ATK-PAW, and 374 sec VASP. I was surprised to see faster performance in the PAW methods for ATK. I guess, bulk is easy and convergence problems might appear for LCAO for complicated nanostructures so there VASP or ATK-PAW might turn more useful.
my quick try on 24 core machine for bulk SrTiO3 10 10 8 kpoints, scf-only and similar settings gives 54 sec ATK-LCAO, 336 sec ATK-PAW, and 374 sec VASP. I was surprised to see faster performance in the PAW methods for ATK. I guess, bulk is easy and convergence problems might appear for LCAO for complicated nanostructures so there VASP or ATK-PAW might turn more useful.